2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

C29H34ClN3O5S — CID 132691593

IUPAC2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-4-27(29(35)31-5-2)32(19-18-22-10-7-6-8-11-22)28(34)21-33(24-13-9-12-23(30)20-24)39(36,37)26-16-14-25(38-3)15-17-26/h6-17,20,27H,4-5,18-19,21H2,1-3H3,(H,31,35)
InChIKeyUMGKQPWYYGWGDS-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.53
Rot. Bonds13

About 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (PubChem CID 132691593) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
PubChem CID132691593
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-4-27(29(35)31-5-2)32(19-18-22-10-7-6-8-11-22)28(34)21-33(24-13-9-12-23(30)20-24)39(36,37)26-16-14-25(38-3)15-17-26/h6-17,20,27H,4-5,18-19,21H2,1-3H3,(H,31,35)
InChIKeyUMGKQPWYYGWGDS-UHFFFAOYSA-N
XLogP4.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132640076
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631806
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132692268
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632234
2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132690026
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627894
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608256
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100503426
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132691958
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574270

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (CID 132691593) is 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The InChIKey is UMGKQPWYYGWGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-4-27(29(35)31-5-2)32(19-18-22-10-7-6-8-11-22)28(34)21-33(24-13-9-12-23(30)20-24)39(36,37)26-16-14-25(38-3)15-17-26/h6-17,20,27H,4-5,18-19,21H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide has a molecular weight of 572.13 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132691593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).